CID 84071657

Methyl azocane-2-carboxylate

Structural Information

Molecular Formula
C9H17NO2
SMILES
COC(=O)C1CCCCCCN1
InChI
InChI=1S/C9H17NO2/c1-12-9(11)8-6-4-2-3-5-7-10-8/h8,10H,2-7H2,1H3
InChIKey
WWEMGEIEZFUSEK-UHFFFAOYSA-N
Compound name
methyl azocane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

171.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.13321 145.2
[M+Na]+ 194.11515 148.9
[M-H]- 170.11865 145.5
[M+NH4]+ 189.15975 153.5
[M+K]+ 210.08909 149.5
[M+H-H2O]+ 154.12319 141.5
[M+HCOO]- 216.12413 152.9
[M+CH3COO]- 230.13978 218.9
[M+Na-2H]- 192.10060 145.3
[M]+ 171.12538 142.9
[M]- 171.12648 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe